Information card for entry 4115155

Structure parameters

• Common name: fumaric acid bis(leucine methyl ester) amide
• Chemical name: (S)-Leucine-N,N'-[(2E)-1,4-dioxo-2-butene-1,4-diyl)bis-dimethyl ester
• Formula: C18 H30 N2 O6
• Calculated formula: C18 H30 N2 O6
• SMILES: COC(=O)[C@@H](NC(=O)/C=C/C(=O)N[C@H](C(=O)OC)CC(C)C)CC(C)C
• Title of publication: Solution and Solid-State Models of Peptide CH...O Hydrogen Bonds
• Authors of publication: Paul W. Baures; Alicia M. Beatty; Muthu Dhanasekaran; Brian A. Helfrich; Waleska Pérez-Segarra; John Desper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11315 - 11323
• a: 14.44 ± 0.005 Å
• b: 4.852 ± 0.002 Å
• c: 27.377 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1556
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No